Information card for entry 1514254

Structure parameters

• Formula: C21 H17 Cl I2 O3
• Calculated formula: C21 H17 Cl I2 O3
• SMILES: IC1=C(Cl)C(OC21OC(=C(I)c1c2cccc1)c1ccc(OC)cc1)(C)C
• Title of publication: Facile Synthesis of Halogenated Spiroketals via a Tandem Iodocyclization.
• Authors of publication: Wang, Jia; Zhu, Hai-Tao; Li, Ying-Xiu; Wang, Li-Jing; Qiu, Yi-Feng; Qiu, Zi-Hang; Zhong, Mei-Jin; Liu, Xue-Yuan; Liang, Yong-Min
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 8
• Pages of publication: 2236 - 2239
• a: 9.6504 ± 0.0011 Å
• b: 10.0633 ± 0.0012 Å
• c: 12.6865 ± 0.0012 Å
• α: 73.782 ± 0.01°
• β: 80.037 ± 0.009°
• γ: 62.461 ± 0.012°
• Cell volume: 1047.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No